REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vju_1_B DATA FIRST_RESID -2 DATA SEQUENCE SAMASNAVLY KSNHNVVYSC KYHIVWCPKY RRKVLVGAVE MRLKEIIQEV DATA SEQUENCE AKELRVEIIE MQTDKDHIHI LADIDPSFGV MKFIKTAKGR SSRILRQEFN DATA SEQUENCE HLKTKLPTLW TNSCFISTVG GAPLNVVKQY IENQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.584 174.600 -0.026 0.000 1.055 -2 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 -2 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 -1 A N 2.204 125.009 122.820 -0.025 0.000 2.067 -1 A HA 0.076 4.396 4.320 -0.000 0.000 0.219 -1 A C 1.711 179.279 177.584 -0.027 0.000 1.158 -1 A CA 1.586 53.607 52.037 -0.027 0.000 0.661 -1 A CB -0.721 18.264 19.000 -0.024 0.000 0.801 -1 A HN 0.631 nan 8.150 nan 0.000 0.452 0 M N -1.570 118.016 119.600 -0.025 0.000 2.405 0 M HA 0.513 4.993 4.480 -0.000 0.000 0.292 0 M C 0.610 176.893 176.300 -0.028 0.000 1.111 0 M CA -0.040 55.245 55.300 -0.025 0.000 0.979 0 M CB -0.182 32.405 32.600 -0.021 0.000 1.426 0 M HN 0.162 nan 8.290 nan 0.000 0.509 1 A N 2.064 124.866 122.820 -0.030 0.000 2.492 1 A HA 0.341 4.661 4.320 -0.000 0.000 0.254 1 A C 0.494 178.055 177.584 -0.039 0.000 1.091 1 A CA 0.029 52.046 52.037 -0.034 0.000 0.768 1 A CB 0.187 19.167 19.000 -0.034 0.000 1.028 1 A HN 0.510 nan 8.150 nan 0.000 0.498 2 S N 1.824 117.499 115.700 -0.042 0.000 2.568 2 S HA 0.047 4.517 4.470 -0.000 0.000 0.282 2 S C 0.918 175.485 174.600 -0.056 0.000 1.338 2 S CA -0.375 57.796 58.200 -0.047 0.000 1.045 2 S CB 0.032 63.202 63.200 -0.049 0.000 0.873 2 S HN 0.700 nan 8.310 nan 0.000 0.516 3 N N 2.078 120.742 118.700 -0.059 0.000 2.236 3 N HA 0.190 4.930 4.740 -0.000 0.000 0.196 3 N C 0.095 175.555 175.510 -0.083 0.000 1.114 3 N CA 0.131 53.140 53.050 -0.067 0.000 0.859 3 N CB 0.163 38.615 38.487 -0.059 0.000 0.982 3 N HN 0.652 nan 8.380 nan 0.000 0.493 4 A N 0.975 123.745 122.820 -0.082 0.000 2.462 4 A HA 0.184 4.504 4.320 -0.000 0.000 0.243 4 A C 0.614 178.114 177.584 -0.141 0.000 1.076 4 A CA -0.161 51.818 52.037 -0.097 0.000 0.773 4 A CB 0.470 19.424 19.000 -0.078 0.000 1.010 4 A HN 0.048 nan 8.150 nan 0.000 0.493 5 V N 3.916 123.715 119.914 -0.192 0.000 2.740 5 V HA 0.358 4.478 4.120 -0.000 0.000 0.303 5 V C -0.141 175.742 176.094 -0.351 0.000 1.054 5 V CA 0.132 62.231 62.300 -0.336 0.000 1.106 5 V CB 0.515 32.027 31.823 -0.517 0.000 0.957 5 V HN 0.666 nan 8.190 nan 0.000 0.486 6 L N 7.187 128.171 121.223 -0.399 0.000 2.457 6 L HA 0.424 4.764 4.340 -0.000 0.000 0.266 6 L C -1.235 175.433 176.870 -0.336 0.000 0.979 6 L CA -0.553 54.121 54.840 -0.276 0.000 0.857 6 L CB 1.601 43.566 42.059 -0.157 0.000 1.213 6 L HN 0.652 nan 8.230 nan 0.000 0.418 7 Y N 3.073 123.304 120.300 -0.115 0.000 2.357 7 Y HA 0.293 4.843 4.550 0.000 0.000 0.340 7 Y C 0.694 176.445 175.900 -0.248 0.000 1.260 7 Y CA 0.015 58.007 58.100 -0.180 0.000 1.425 7 Y CB 0.860 39.234 38.460 -0.142 0.000 1.326 7 Y HN 0.466 nan 8.280 nan 0.000 0.580 8 K N -0.577 119.666 120.400 -0.261 0.000 2.283 8 K HA 0.916 5.236 4.320 -0.000 0.000 0.257 8 K C -1.395 174.890 176.600 -0.526 0.000 1.066 8 K CA -1.052 55.014 56.287 -0.369 0.000 0.891 8 K CB 2.107 34.371 32.500 -0.392 0.000 1.438 8 K HN 0.591 nan 8.250 nan 0.000 0.464 9 S N -0.469 115.041 115.700 -0.317 0.000 2.565 9 S HA 0.419 4.889 4.470 -0.000 0.000 0.269 9 S C -1.213 173.433 174.600 0.077 0.000 1.153 9 S CA -0.980 57.167 58.200 -0.089 0.000 0.835 9 S CB 0.953 64.130 63.200 -0.038 0.000 1.122 9 S HN 0.863 nan 8.310 nan 0.000 0.462 10 N N -0.448 118.362 118.700 0.183 0.000 2.823 10 N HA 0.426 5.166 4.740 -0.000 0.000 0.324 10 N C 0.600 176.101 175.510 -0.015 0.000 1.336 10 N CA -0.766 52.309 53.050 0.043 0.000 0.861 10 N CB -0.552 37.997 38.487 0.104 0.000 1.157 10 N HN 0.628 nan 8.380 nan 0.000 0.585 11 H N -0.989 118.129 119.070 0.080 0.000 2.456 11 H HA 0.061 4.617 4.556 -0.000 0.000 0.296 11 H C 0.171 175.530 175.328 0.052 0.000 1.079 11 H CA 1.234 57.315 56.048 0.055 0.000 1.322 11 H CB -0.015 29.774 29.762 0.044 0.000 1.388 11 H HN 0.525 nan 8.280 nan 0.000 0.538 12 N N -0.169 118.635 118.700 0.173 0.000 2.168 12 N HA 0.076 4.816 4.740 -0.000 0.000 0.216 12 N C -0.364 175.207 175.510 0.102 0.000 1.259 12 N CA 0.203 53.323 53.050 0.118 0.000 0.902 12 N CB 2.276 40.823 38.487 0.101 0.000 1.079 12 N HN -0.067 nan 8.380 nan 0.000 0.507 13 V N 1.610 121.605 119.914 0.134 0.000 2.656 13 V HA 0.440 4.560 4.120 -0.000 0.000 0.307 13 V C -0.062 176.162 176.094 0.216 0.000 1.051 13 V CA -0.836 61.560 62.300 0.160 0.000 0.893 13 V CB 2.705 34.635 31.823 0.179 0.000 0.999 13 V HN -0.279 nan 8.190 nan 0.000 0.426 14 V N 5.632 125.623 119.914 0.128 0.000 2.427 14 V HA 0.672 4.792 4.120 -0.000 0.000 0.286 14 V C -0.591 175.584 176.094 0.134 0.000 1.034 14 V CA -0.319 62.000 62.300 0.032 0.000 0.893 14 V CB 1.077 32.841 31.823 -0.097 0.000 0.982 14 V HN 0.952 nan 8.190 nan 0.000 0.452 15 Y N 1.910 122.288 120.300 0.130 0.000 2.705 15 Y HA 0.818 5.368 4.550 -0.000 0.000 0.332 15 Y C -0.602 175.491 175.900 0.321 0.000 1.221 15 Y CA -1.320 56.905 58.100 0.208 0.000 1.059 15 Y CB 1.934 40.466 38.460 0.121 0.000 1.298 15 Y HN 0.404 nan 8.280 nan 0.000 0.459 16 S N 0.922 116.902 115.700 0.467 0.000 2.461 16 S HA 0.559 5.029 4.470 -0.000 0.000 0.245 16 S C -2.153 172.558 174.600 0.184 0.000 1.039 16 S CA -0.453 57.871 58.200 0.206 0.000 1.077 16 S CB -0.142 62.985 63.200 -0.122 0.000 1.171 16 S HN 0.884 nan 8.310 nan 0.000 0.433 17 C N 5.260 124.680 119.300 0.201 0.000 2.344 17 C HA 0.592 5.052 4.460 -0.000 0.000 0.326 17 C C -0.258 174.703 174.990 -0.048 0.000 1.201 17 C CA -0.922 58.103 59.018 0.012 0.000 1.410 17 C CB 0.498 28.298 27.740 0.100 0.000 2.070 17 C HN 0.783 nan 8.230 nan 0.000 0.445 18 K N 2.489 122.763 120.400 -0.210 0.000 2.221 18 K HA 0.665 4.985 4.320 -0.000 0.000 0.258 18 K C -1.534 174.912 176.600 -0.257 0.000 0.944 18 K CA -0.422 55.804 56.287 -0.103 0.000 0.823 18 K CB 1.938 34.404 32.500 -0.057 0.000 1.113 18 K HN 0.572 nan 8.250 nan 0.000 0.431 19 Y N 0.299 120.642 120.300 0.071 0.000 2.446 19 Y HA 0.205 4.755 4.550 0.000 0.000 0.345 19 Y C -0.146 175.870 175.900 0.193 0.000 0.984 19 Y CA -0.841 57.325 58.100 0.111 0.000 1.058 19 Y CB 1.749 40.268 38.460 0.098 0.000 1.220 19 Y HN 0.560 nan 8.280 nan 0.000 0.455 20 H N 4.428 123.649 119.070 0.250 0.000 2.597 20 H HA 0.558 5.114 4.556 -0.000 0.000 0.303 20 H C -1.274 174.237 175.328 0.306 0.000 1.057 20 H CA -0.499 55.700 56.048 0.252 0.000 1.261 20 H CB 0.449 30.362 29.762 0.251 0.000 1.397 20 H HN 0.646 nan 8.280 nan 0.000 0.461 21 I N 5.983 126.708 120.570 0.259 0.000 2.441 21 I HA 0.293 4.463 4.170 -0.000 0.000 0.295 21 I C -0.707 175.434 176.117 0.041 0.000 0.994 21 I CA -0.895 60.514 61.300 0.182 0.000 1.144 21 I CB 1.949 40.136 38.000 0.311 0.000 1.314 21 I HN 0.296 nan 8.210 nan 0.000 0.445 22 V N 4.907 124.862 119.914 0.069 0.000 2.808 22 V HA 0.581 4.701 4.120 -0.000 0.000 0.308 22 V C -1.401 174.753 176.094 0.100 0.000 1.099 22 V CA -0.545 61.683 62.300 -0.120 0.000 0.920 22 V CB 1.869 33.518 31.823 -0.290 0.000 1.014 22 V HN 0.906 nan 8.190 nan 0.000 0.425 23 W N 3.143 124.354 121.300 -0.148 0.000 3.074 23 W HA 0.836 5.495 4.660 -0.001 0.000 0.332 23 W C -1.489 174.991 176.519 -0.065 0.000 1.253 23 W CA -1.025 56.233 57.345 -0.146 0.000 1.180 23 W CB 0.768 30.052 29.460 -0.293 0.000 1.445 23 W HN 0.598 nan 8.180 nan 0.000 0.573 24 C N 1.406 120.942 119.300 0.393 0.000 2.971 24 C HA 0.773 5.233 4.460 -0.000 0.000 0.310 24 C C -2.132 173.228 174.990 0.618 0.000 1.285 24 C CA -1.516 57.745 59.018 0.404 0.000 1.593 24 C CB 1.985 29.863 27.740 0.231 0.000 2.076 24 C HN 0.430 nan 8.230 nan 0.000 0.472 25 P HA 0.217 nan 4.420 nan 0.000 0.272 25 P C -0.824 176.552 177.300 0.127 0.000 1.240 25 P CA -0.340 62.945 63.100 0.307 0.000 0.791 25 P CB 0.482 32.239 31.700 0.095 0.000 0.978 26 K N 1.164 121.532 120.400 -0.055 0.000 2.485 26 K HA -0.028 4.292 4.320 -0.000 0.000 0.277 26 K C -0.237 176.228 176.600 -0.226 0.000 0.990 26 K CA 0.603 56.719 56.287 -0.285 0.000 0.994 26 K CB -1.206 30.985 32.500 -0.515 0.000 0.906 26 K HN 0.503 nan 8.250 nan 0.000 0.488 27 Y N 1.327 121.660 120.300 0.055 0.000 4.538 27 Y HA -0.394 4.156 4.550 -0.000 0.000 0.225 27 Y C 0.704 176.635 175.900 0.051 0.000 1.074 27 Y CA 0.803 58.928 58.100 0.043 0.000 1.942 27 Y CB -1.533 36.944 38.460 0.027 0.000 1.618 27 Y HN 0.848 nan 8.280 nan 0.000 0.642 28 R N 0.448 121.039 120.500 0.152 0.000 3.525 28 R HA -0.212 4.128 4.340 -0.000 0.000 0.276 28 R C -0.333 176.047 176.300 0.133 0.000 1.116 28 R CA 0.825 57.007 56.100 0.138 0.000 0.745 28 R CB -0.663 29.705 30.300 0.113 0.000 1.185 28 R HN 0.439 nan 8.270 nan 0.000 0.454 29 R N 0.880 121.460 120.500 0.134 0.000 2.543 29 R HA 0.046 4.386 4.340 -0.000 0.000 0.277 29 R C 0.247 176.597 176.300 0.083 0.000 1.074 29 R CA 0.025 56.191 56.100 0.108 0.000 1.076 29 R CB 0.383 30.751 30.300 0.114 0.000 0.993 29 R HN 0.134 nan 8.270 nan 0.000 0.459 30 K N 2.273 122.714 120.400 0.068 0.000 2.737 30 K HA 0.030 4.350 4.320 -0.000 0.000 0.251 30 K C 1.212 177.833 176.600 0.035 0.000 1.280 30 K CA -0.103 56.216 56.287 0.054 0.000 1.219 30 K CB 0.033 32.559 32.500 0.044 0.000 1.587 30 K HN 0.449 nan 8.250 nan 0.000 0.279 31 V N -2.245 117.686 119.914 0.029 0.000 3.506 31 V HA 0.071 4.191 4.120 -0.000 0.000 0.263 31 V C 0.730 176.807 176.094 -0.029 0.000 1.203 31 V CA 0.186 62.492 62.300 0.010 0.000 1.133 31 V CB -0.427 31.383 31.823 -0.023 0.000 0.802 31 V HN 0.358 nan 8.190 nan 0.000 0.459 32 L N 3.843 125.058 121.223 -0.013 0.000 2.480 32 L HA 0.470 4.810 4.340 -0.000 0.000 0.243 32 L C -0.081 176.768 176.870 -0.035 0.000 1.315 32 L CA -0.127 54.699 54.840 -0.023 0.000 1.231 32 L CB -0.196 41.881 42.059 0.031 0.000 1.444 32 L HN 0.400 nan 8.230 nan 0.000 0.409 33 V N -2.520 117.363 119.914 -0.051 0.000 3.156 33 V HA 0.962 5.082 4.120 -0.000 0.000 0.310 33 V C 0.861 176.921 176.094 -0.056 0.000 1.234 33 V CA -0.094 62.182 62.300 -0.041 0.000 1.065 33 V CB 0.999 32.807 31.823 -0.025 0.000 1.088 33 V HN 0.541 nan 8.190 nan 0.000 0.451 34 G N 0.708 109.489 108.800 -0.031 0.000 2.661 34 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.327 34 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.327 34 G C 1.218 176.104 174.900 -0.023 0.000 1.320 34 G CA 1.990 47.080 45.100 -0.017 0.000 0.997 34 G HN 2.285 nan 8.290 nan 0.000 0.543 35 A N -1.483 121.336 122.820 -0.002 0.000 1.902 35 A HA 0.185 4.505 4.320 -0.000 0.000 0.217 35 A C 2.782 180.279 177.584 -0.144 0.000 1.181 35 A CA 3.203 55.266 52.037 0.044 0.000 0.623 35 A CB -0.687 18.478 19.000 0.275 0.000 0.818 35 A HN 1.401 nan 8.150 nan 0.000 0.443 36 V N 0.480 120.094 119.914 -0.499 0.000 2.324 36 V HA -0.335 3.785 4.120 -0.000 0.000 0.250 36 V C 2.571 178.526 176.094 -0.231 0.000 1.060 36 V CA 2.506 64.405 62.300 -0.668 0.000 1.042 36 V CB -0.795 30.652 31.823 -0.626 0.000 0.650 36 V HN 0.843 nan 8.190 nan 0.000 0.450 37 E N -0.016 120.108 120.200 -0.126 0.000 2.047 37 E HA -0.266 4.084 4.350 -0.000 0.000 0.191 37 E C 2.301 178.901 176.600 -0.001 0.000 0.987 37 E CA 1.715 58.090 56.400 -0.041 0.000 0.799 37 E CB -0.245 29.434 29.700 -0.035 0.000 0.752 37 E HN 0.570 nan 8.360 nan 0.000 0.449 38 M N 0.322 119.927 119.600 0.008 0.000 2.159 38 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 38 M C 1.990 178.330 176.300 0.067 0.000 1.063 38 M CA 1.421 56.745 55.300 0.040 0.000 1.110 38 M CB -0.179 32.451 32.600 0.050 0.000 1.374 38 M HN 0.035 nan 8.290 nan 0.000 0.411 39 R N 0.557 121.109 120.500 0.086 0.000 2.073 39 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 39 R C 2.260 178.632 176.300 0.121 0.000 1.120 39 R CA 1.087 57.266 56.100 0.132 0.000 0.967 39 R CB -1.431 29.012 30.300 0.237 0.000 0.862 39 R HN 0.443 nan 8.270 nan 0.000 0.436 40 L N 1.911 123.196 121.223 0.103 0.000 1.989 40 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 40 L C 1.893 178.845 176.870 0.137 0.000 1.071 40 L CA 1.971 56.902 54.840 0.151 0.000 0.749 40 L CB -0.409 41.754 42.059 0.173 0.000 0.890 40 L HN -0.001 nan 8.230 nan 0.000 0.431 41 K N -0.539 119.918 120.400 0.094 0.000 2.097 41 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 41 K C 2.018 178.673 176.600 0.093 0.000 1.049 41 K CA 1.831 58.167 56.287 0.082 0.000 0.933 41 K CB -0.238 32.294 32.500 0.052 0.000 0.717 41 K HN 0.484 nan 8.250 nan 0.000 0.442 42 E N 0.859 121.113 120.200 0.090 0.000 2.051 42 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 42 E C 2.050 178.710 176.600 0.100 0.000 0.991 42 E CA 1.134 57.587 56.400 0.087 0.000 0.799 42 E CB -0.120 29.630 29.700 0.083 0.000 0.748 42 E HN 0.248 nan 8.360 nan 0.000 0.449 43 I N 0.929 121.568 120.570 0.115 0.000 2.127 43 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 43 I C 2.390 178.585 176.117 0.130 0.000 1.075 43 I CA 1.176 62.548 61.300 0.120 0.000 1.334 43 I CB -0.289 37.794 38.000 0.138 0.000 1.040 43 I HN 0.128 nan 8.210 nan 0.000 0.405 44 I N 0.131 120.792 120.570 0.150 0.000 2.264 44 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 44 I C 2.656 178.896 176.117 0.204 0.000 1.111 44 I CA 1.120 62.528 61.300 0.179 0.000 1.382 44 I CB -0.385 37.733 38.000 0.198 0.000 1.060 44 I HN 0.352 nan 8.210 nan 0.000 0.418 45 Q N 0.604 120.496 119.800 0.153 0.000 2.124 45 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 45 Q C 2.033 178.103 176.000 0.118 0.000 0.977 45 Q CA 1.542 57.423 55.803 0.129 0.000 0.850 45 Q CB -0.185 28.607 28.738 0.090 0.000 0.901 45 Q HN 0.606 nan 8.270 nan 0.000 0.429 46 E N -0.253 120.012 120.200 0.108 0.000 2.051 46 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 46 E C 2.167 178.832 176.600 0.109 0.000 0.991 46 E CA 1.165 57.620 56.400 0.091 0.000 0.799 46 E CB 0.030 29.778 29.700 0.080 0.000 0.748 46 E HN 0.062 nan 8.360 nan 0.000 0.449 47 V N 1.538 121.536 119.914 0.140 0.000 2.287 47 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 47 V C 2.346 178.585 176.094 0.242 0.000 1.053 47 V CA 1.913 64.315 62.300 0.170 0.000 1.027 47 V CB -0.791 31.119 31.823 0.144 0.000 0.646 47 V HN 0.337 nan 8.190 nan 0.000 0.447 48 A N -0.193 122.806 122.820 0.298 0.000 1.865 48 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 48 A C 2.335 179.966 177.584 0.078 0.000 1.191 48 A CA 2.453 54.624 52.037 0.223 0.000 0.623 48 A CB -0.584 18.514 19.000 0.163 0.000 0.826 48 A HN 0.533 nan 8.150 nan 0.000 0.444 49 K N -0.315 120.126 120.400 0.068 0.000 2.032 49 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 49 K C 1.968 178.577 176.600 0.014 0.000 1.048 49 K CA 1.847 58.151 56.287 0.029 0.000 0.927 49 K CB -0.204 32.318 32.500 0.035 0.000 0.712 49 K HN 0.642 nan 8.250 nan 0.000 0.441 50 E N -0.163 120.060 120.200 0.039 0.000 2.110 50 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 50 E C 1.160 177.753 176.600 -0.012 0.000 0.988 50 E CA 0.780 57.197 56.400 0.027 0.000 0.804 50 E CB 0.126 29.861 29.700 0.057 0.000 0.745 50 E HN 0.167 nan 8.360 nan 0.000 0.458 51 L N 0.251 121.465 121.223 -0.015 0.000 2.653 51 L HA 0.152 4.492 4.340 -0.000 0.000 0.231 51 L C 0.231 176.882 176.870 -0.365 0.000 1.153 51 L CA 0.497 55.228 54.840 -0.181 0.000 0.933 51 L CB -0.376 41.711 42.059 0.046 0.000 1.175 51 L HN 0.014 nan 8.230 nan 0.000 0.473 52 R N -1.632 118.749 120.500 -0.198 0.000 3.641 52 R HA -0.150 4.190 4.340 -0.000 0.000 0.286 52 R C -0.227 175.964 176.300 -0.181 0.000 1.153 52 R CA 0.191 56.185 56.100 -0.178 0.000 0.775 52 R CB -2.273 27.904 30.300 -0.205 0.000 1.215 52 R HN 0.085 nan 8.270 nan 0.000 0.474 53 V N 0.904 120.713 119.914 -0.174 0.000 2.472 53 V HA 0.174 4.294 4.120 -0.000 0.000 0.290 53 V C 0.567 176.561 176.094 -0.166 0.000 1.037 53 V CA -0.483 61.680 62.300 -0.229 0.000 0.908 53 V CB 1.724 33.272 31.823 -0.458 0.000 0.985 53 V HN 0.172 nan 8.190 nan 0.000 0.454 54 E N 5.086 125.205 120.200 -0.135 0.000 2.109 54 E HA 0.297 4.647 4.350 -0.000 0.000 0.278 54 E C -0.874 175.675 176.600 -0.085 0.000 0.954 54 E CA -0.757 55.595 56.400 -0.080 0.000 0.779 54 E CB 0.891 30.564 29.700 -0.045 0.000 1.093 54 E HN 0.480 nan 8.360 nan 0.000 0.401 55 I N 7.354 127.894 120.570 -0.050 0.000 2.347 55 I HA 0.022 4.192 4.170 -0.000 0.000 0.294 55 I C 1.208 177.324 176.117 -0.002 0.000 1.090 55 I CA 0.280 61.572 61.300 -0.013 0.000 1.314 55 I CB 0.163 38.188 38.000 0.042 0.000 1.423 55 I HN 0.769 nan 8.210 nan 0.000 0.503 56 I N 3.615 124.185 120.570 -0.001 0.000 2.480 56 I HA -0.048 4.122 4.170 -0.000 0.000 0.251 56 I C 0.676 176.794 176.117 0.002 0.000 1.124 56 I CA 0.901 62.198 61.300 -0.004 0.000 1.444 56 I CB 0.096 38.092 38.000 -0.008 0.000 1.098 56 I HN 0.523 nan 8.210 nan 0.000 0.428 57 E N 0.713 120.924 120.200 0.019 0.000 2.363 57 E HA 0.556 4.906 4.350 -0.000 0.000 0.281 57 E C -1.251 175.374 176.600 0.042 0.000 0.953 57 E CA -0.505 55.906 56.400 0.018 0.000 0.778 57 E CB 1.887 31.586 29.700 -0.001 0.000 1.220 57 E HN 0.074 nan 8.360 nan 0.000 0.431 58 M N 3.483 123.102 119.600 0.031 0.000 2.255 58 M HA 0.420 4.900 4.480 -0.000 0.000 0.275 58 M C -2.037 174.269 176.300 0.010 0.000 1.050 58 M CA -0.401 54.918 55.300 0.032 0.000 0.978 58 M CB 1.568 34.192 32.600 0.040 0.000 1.761 58 M HN 0.370 nan 8.290 nan 0.000 0.479 59 Q N 3.088 122.893 119.800 0.008 0.000 2.305 59 Q HA 0.534 4.874 4.340 -0.000 0.000 0.271 59 Q C -0.955 175.014 176.000 -0.052 0.000 1.046 59 Q CA -0.458 55.337 55.803 -0.014 0.000 0.798 59 Q CB 2.497 31.227 28.738 -0.013 0.000 1.286 59 Q HN 0.853 nan 8.270 nan 0.000 0.435 60 T N -1.704 112.799 114.554 -0.084 0.000 2.929 60 T HA 0.576 4.926 4.350 -0.000 0.000 0.284 60 T C -0.246 174.349 174.700 -0.176 0.000 1.014 60 T CA -0.616 61.395 62.100 -0.149 0.000 1.051 60 T CB 1.552 70.365 68.868 -0.091 0.000 1.028 60 T HN 0.351 nan 8.240 nan 0.000 0.485 61 D N 0.424 120.640 120.400 -0.307 0.000 2.968 61 D HA 0.245 4.885 4.640 -0.000 0.000 0.301 61 D C 0.599 176.797 176.300 -0.171 0.000 1.226 61 D CA -0.538 53.306 54.000 -0.260 0.000 0.746 61 D CB -0.362 40.240 40.800 -0.331 0.000 1.278 61 D HN 0.841 nan 8.370 nan 0.000 0.544 62 K N -0.217 120.134 120.400 -0.082 0.000 9.641 62 K HA -0.261 4.059 4.320 -0.000 0.000 0.509 62 K C 0.242 176.866 176.600 0.039 0.000 0.371 62 K CA 2.146 58.428 56.287 -0.009 0.000 1.955 62 K CB -1.178 31.332 32.500 0.018 0.000 0.718 62 K HN 0.375 nan 8.250 nan 0.000 1.078 63 D N 0.989 121.448 120.400 0.099 0.000 2.538 63 D HA 0.078 4.718 4.640 -0.000 0.000 0.231 63 D C 0.170 176.627 176.300 0.261 0.000 1.229 63 D CA -0.004 54.097 54.000 0.169 0.000 0.828 63 D CB -0.082 40.816 40.800 0.163 0.000 1.035 63 D HN 0.608 nan 8.370 nan 0.000 0.495 64 H N -1.890 117.198 119.070 0.031 0.000 2.921 64 H HA 0.412 4.968 4.556 -0.000 0.000 0.287 64 H C -1.905 173.327 175.328 -0.161 0.000 1.434 64 H CA -1.051 54.960 56.048 -0.061 0.000 1.178 64 H CB 0.427 30.118 29.762 -0.118 0.000 1.836 64 H HN 0.029 nan 8.280 nan 0.000 0.495 65 I N 1.254 121.587 120.570 -0.394 0.000 2.686 65 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 65 I C -1.277 174.550 176.117 -0.484 0.000 1.114 65 I CA -0.674 60.329 61.300 -0.496 0.000 1.038 65 I CB 2.105 39.703 38.000 -0.670 0.000 1.238 65 I HN 0.630 nan 8.210 nan 0.000 0.420 66 H N 7.618 126.575 119.070 -0.188 0.000 2.466 66 H HA 0.577 5.133 4.556 -0.000 0.000 0.338 66 H C -0.979 174.333 175.328 -0.026 0.000 1.091 66 H CA -0.419 55.621 56.048 -0.014 0.000 1.207 66 H CB 2.190 32.032 29.762 0.133 0.000 1.466 66 H HN 0.431 nan 8.280 nan 0.000 0.493 67 I N 3.362 124.027 120.570 0.159 0.000 2.647 67 I HA 0.120 4.290 4.170 -0.000 0.000 0.295 67 I C -0.988 175.288 176.117 0.265 0.000 1.078 67 I CA -0.920 60.475 61.300 0.159 0.000 1.048 67 I CB 2.662 40.757 38.000 0.158 0.000 1.239 67 I HN 0.176 nan 8.210 nan 0.000 0.421 68 L N 5.510 126.843 121.223 0.183 0.000 2.388 68 L HA 0.735 5.075 4.340 -0.000 0.000 0.267 68 L C -0.431 176.502 176.870 0.105 0.000 0.995 68 L CA -0.324 54.613 54.840 0.160 0.000 0.864 68 L CB 0.987 43.090 42.059 0.073 0.000 1.216 68 L HN 0.677 nan 8.230 nan 0.000 0.430 69 A N 2.919 125.813 122.820 0.123 0.000 2.350 69 A HA 0.643 4.963 4.320 -0.000 0.000 0.324 69 A C -1.018 176.606 177.584 0.067 0.000 1.118 69 A CA -0.615 51.428 52.037 0.009 0.000 0.783 69 A CB 1.043 19.935 19.000 -0.181 0.000 1.236 69 A HN 0.561 nan 8.150 nan 0.000 0.457 70 D N 2.339 122.741 120.400 0.003 0.000 2.412 70 D HA 0.554 5.194 4.640 -0.000 0.000 0.224 70 D C -0.785 175.549 176.300 0.056 0.000 1.093 70 D CA 0.168 54.203 54.000 0.058 0.000 0.850 70 D CB 0.386 41.198 40.800 0.021 0.000 1.046 70 D HN 0.419 nan 8.370 nan 0.000 0.507 71 I N 1.566 122.230 120.570 0.157 0.000 2.785 71 I HA 0.187 4.357 4.170 -0.000 0.000 0.302 71 I C 0.272 176.422 176.117 0.056 0.000 1.069 71 I CA -1.110 60.248 61.300 0.098 0.000 1.045 71 I CB 2.219 40.270 38.000 0.086 0.000 1.236 71 I HN 0.160 nan 8.210 nan 0.000 0.429 72 D N 6.719 127.060 120.400 -0.099 0.000 2.371 72 D HA 0.084 4.724 4.640 -0.000 0.000 0.256 72 D C -1.549 174.601 176.300 -0.250 0.000 1.193 72 D CA -1.622 52.056 54.000 -0.538 0.000 0.881 72 D CB 1.635 42.251 40.800 -0.307 0.000 1.143 72 D HN 0.268 nan 8.370 nan 0.000 0.473 73 P HA -0.103 nan 4.420 nan 0.000 0.220 73 P C 1.139 178.410 177.300 -0.049 0.000 1.148 73 P CA 0.605 63.667 63.100 -0.063 0.000 0.803 73 P CB 0.391 32.075 31.700 -0.027 0.000 0.782 74 S N -0.684 114.967 115.700 -0.082 0.000 2.402 74 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 74 S C 1.596 176.217 174.600 0.034 0.000 1.021 74 S CA 0.626 58.819 58.200 -0.012 0.000 0.974 74 S CB -1.078 62.127 63.200 0.008 0.000 0.800 74 S HN 0.086 nan 8.310 nan 0.000 0.484 75 F N 2.283 122.173 119.950 -0.100 0.000 2.113 75 F HA 0.227 4.753 4.527 -0.000 0.000 0.297 75 F C 1.178 176.943 175.800 -0.058 0.000 1.103 75 F CA 1.176 59.137 58.000 -0.064 0.000 1.248 75 F CB -0.574 38.387 39.000 -0.065 0.000 0.999 75 F HN 0.285 nan 8.300 nan 0.000 0.475 76 G N 0.116 108.856 108.800 -0.099 0.000 3.355 76 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 76 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 76 G C 0.215 174.994 174.900 -0.202 0.000 1.097 76 G CA -0.279 44.698 45.100 -0.205 0.000 0.881 76 G HN 0.628 nan 8.290 nan 0.000 0.550 77 V N 4.272 124.028 119.914 -0.263 0.000 2.469 77 V HA -0.184 3.936 4.120 -0.000 0.000 0.251 77 V C 2.680 178.678 176.094 -0.160 0.000 1.064 77 V CA 2.710 64.811 62.300 -0.332 0.000 1.066 77 V CB -0.322 30.958 31.823 -0.905 0.000 0.667 77 V HN 0.772 nan 8.190 nan 0.000 0.461 78 M N -0.463 119.018 119.600 -0.197 0.000 2.229 78 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 78 M C 2.072 178.257 176.300 -0.192 0.000 1.063 78 M CA 1.599 56.791 55.300 -0.180 0.000 1.114 78 M CB -1.256 31.240 32.600 -0.173 0.000 1.387 78 M HN 0.352 nan 8.290 nan 0.000 0.420 79 K N -0.832 119.410 120.400 -0.263 0.000 2.057 79 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 79 K C 1.941 178.502 176.600 -0.064 0.000 1.049 79 K CA 1.251 57.356 56.287 -0.304 0.000 0.931 79 K CB -0.356 31.675 32.500 -0.782 0.000 0.714 79 K HN 0.183 nan 8.250 nan 0.000 0.440 80 F N 1.932 121.860 119.950 -0.038 0.000 2.051 80 F HA -0.153 4.374 4.527 0.000 0.000 0.296 80 F C 1.879 177.667 175.800 -0.020 0.000 1.122 80 F CA 1.260 59.317 58.000 0.095 0.000 1.201 80 F CB -0.388 38.694 39.000 0.135 0.000 0.978 80 F HN -0.127 nan 8.300 nan 0.000 0.472 81 I N 0.836 121.230 120.570 -0.294 0.000 2.163 81 I HA -0.356 3.814 4.170 -0.000 0.000 0.243 81 I C 2.682 178.455 176.117 -0.572 0.000 1.085 81 I CA 1.921 62.922 61.300 -0.499 0.000 1.347 81 I CB -0.691 37.137 38.000 -0.287 0.000 1.044 81 I HN 0.198 nan 8.210 nan 0.000 0.408 82 K N 0.730 120.906 120.400 -0.372 0.000 2.057 82 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 82 K C 1.941 178.375 176.600 -0.277 0.000 1.049 82 K CA 2.124 58.225 56.287 -0.310 0.000 0.931 82 K CB -0.176 32.196 32.500 -0.215 0.000 0.714 82 K HN 0.274 nan 8.250 nan 0.000 0.440 83 T N 0.828 115.238 114.554 -0.240 0.000 2.851 83 T HA 0.017 4.367 4.350 -0.000 0.000 0.262 83 T C 1.986 176.563 174.700 -0.205 0.000 1.043 83 T CA 1.118 63.125 62.100 -0.156 0.000 1.140 83 T CB -0.222 68.621 68.868 -0.041 0.000 0.872 83 T HN 0.404 nan 8.240 nan 0.000 0.446 84 A N 2.112 124.700 122.820 -0.387 0.000 1.877 84 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 84 A C 2.268 179.698 177.584 -0.257 0.000 1.186 84 A CA 1.596 53.435 52.037 -0.329 0.000 0.620 84 A CB -0.433 18.237 19.000 -0.549 0.000 0.822 84 A HN 0.438 nan 8.150 nan 0.000 0.443 85 K N -0.943 119.103 120.400 -0.590 0.000 1.984 85 K HA -0.061 4.259 4.320 -0.000 0.000 0.209 85 K C 2.235 178.803 176.600 -0.052 0.000 1.046 85 K CA 1.105 57.002 56.287 -0.649 0.000 0.934 85 K CB -0.588 31.175 32.500 -1.229 0.000 0.717 85 K HN 0.440 nan 8.250 nan 0.000 0.438 86 G N 1.556 110.283 108.800 -0.122 0.000 2.446 86 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 86 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 86 G C 1.542 176.461 174.900 0.031 0.000 1.168 86 G CA 0.893 45.981 45.100 -0.020 0.000 0.771 86 G HN 0.235 nan 8.290 nan 0.000 0.551 87 R N 0.678 121.189 120.500 0.018 0.000 2.073 87 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 87 R C 2.980 179.338 176.300 0.097 0.000 1.120 87 R CA 1.781 57.909 56.100 0.046 0.000 0.967 87 R CB -0.348 29.974 30.300 0.037 0.000 0.862 87 R HN 0.472 nan 8.270 nan 0.000 0.436 88 S N -0.340 115.457 115.700 0.162 0.000 2.400 88 S HA -0.158 4.312 4.470 -0.000 0.000 0.232 88 S C 2.068 176.792 174.600 0.206 0.000 1.025 88 S CA 1.596 59.944 58.200 0.246 0.000 0.993 88 S CB -0.386 63.066 63.200 0.420 0.000 0.808 88 S HN 0.344 nan 8.310 nan 0.000 0.478 89 S N 2.306 118.130 115.700 0.206 0.000 2.338 89 S HA -0.148 4.322 4.470 -0.000 0.000 0.218 89 S C 2.091 176.687 174.600 -0.007 0.000 1.032 89 S CA 1.487 59.693 58.200 0.010 0.000 0.999 89 S CB -0.580 62.631 63.200 0.019 0.000 0.905 89 S HN 0.715 nan 8.310 nan 0.000 0.439 90 R N 0.936 121.448 120.500 0.020 0.000 2.094 90 R HA -0.073 4.267 4.340 -0.000 0.000 0.239 90 R C 2.153 178.464 176.300 0.018 0.000 1.137 90 R CA 2.359 58.465 56.100 0.009 0.000 0.943 90 R CB -0.885 29.424 30.300 0.013 0.000 0.850 90 R HN 0.562 nan 8.270 nan 0.000 0.433 91 I N 0.326 120.922 120.570 0.043 0.000 2.142 91 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 91 I C 2.290 178.455 176.117 0.080 0.000 1.078 91 I CA 1.329 62.662 61.300 0.054 0.000 1.343 91 I CB -0.316 37.728 38.000 0.073 0.000 1.046 91 I HN 0.207 nan 8.210 nan 0.000 0.405 92 L N 0.154 121.443 121.223 0.110 0.000 2.131 92 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 92 L C 2.603 179.560 176.870 0.146 0.000 1.092 92 L CA 1.326 56.281 54.840 0.192 0.000 0.759 92 L CB -0.514 41.588 42.059 0.072 0.000 0.903 92 L HN 0.165 nan 8.230 nan 0.000 0.435 93 R N -0.779 119.732 120.500 0.018 0.000 2.236 93 R HA -0.080 4.260 4.340 -0.000 0.000 0.208 93 R C 2.218 178.509 176.300 -0.015 0.000 1.036 93 R CA 0.648 56.733 56.100 -0.025 0.000 1.001 93 R CB 0.027 30.288 30.300 -0.065 0.000 0.896 93 R HN 0.463 nan 8.270 nan 0.000 0.464 94 Q N -0.168 119.627 119.800 -0.009 0.000 2.204 94 Q HA -0.059 4.281 4.340 -0.000 0.000 0.198 94 Q C 1.356 177.307 176.000 -0.082 0.000 0.946 94 Q CA 0.912 56.694 55.803 -0.034 0.000 0.859 94 Q CB 0.423 29.146 28.738 -0.026 0.000 0.946 94 Q HN 0.380 nan 8.270 nan 0.000 0.474 95 E N -0.477 119.657 120.200 -0.109 0.000 2.299 95 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 95 E C -0.480 175.714 176.600 -0.676 0.000 0.998 95 E CA 0.398 56.578 56.400 -0.366 0.000 0.851 95 E CB 0.401 29.859 29.700 -0.404 0.000 0.795 95 E HN 0.129 nan 8.360 nan 0.000 0.492 96 F N 1.065 120.969 119.950 -0.077 0.000 2.532 96 F HA 0.232 4.759 4.527 -0.001 0.000 0.365 96 F C 1.018 176.724 175.800 -0.157 0.000 1.112 96 F CA -0.718 57.215 58.000 -0.112 0.000 1.082 96 F CB 0.624 39.495 39.000 -0.215 0.000 1.319 96 F HN -0.152 nan 8.300 nan 0.000 0.457 97 N N 2.024 120.747 118.700 0.038 0.000 2.192 97 N HA -0.262 4.478 4.740 -0.000 0.000 0.188 97 N C 2.140 177.682 175.510 0.053 0.000 1.013 97 N CA 1.638 54.707 53.050 0.031 0.000 0.863 97 N CB -0.078 38.431 38.487 0.038 0.000 0.990 97 N HN 0.765 nan 8.380 nan 0.000 0.430 98 H N 0.234 119.351 119.070 0.079 0.000 2.456 98 H HA -0.057 4.499 4.556 -0.000 0.000 0.296 98 H C 2.038 177.386 175.328 0.033 0.000 1.079 98 H CA 0.632 56.711 56.048 0.052 0.000 1.322 98 H CB -0.518 29.276 29.762 0.052 0.000 1.388 98 H HN 0.279 nan 8.280 nan 0.000 0.538 99 L N 0.339 121.324 121.223 -0.397 0.000 2.313 99 L HA -0.040 4.300 4.340 -0.000 0.000 0.214 99 L C 2.758 179.551 176.870 -0.129 0.000 1.119 99 L CA 1.160 55.834 54.840 -0.277 0.000 0.809 99 L CB -0.153 41.697 42.059 -0.349 0.000 0.933 99 L HN 0.202 nan 8.230 nan 0.000 0.449 100 K N 0.218 120.569 120.400 -0.081 0.000 2.128 100 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 100 K C 2.103 178.694 176.600 -0.015 0.000 1.050 100 K CA 1.504 57.764 56.287 -0.046 0.000 0.966 100 K CB 0.029 32.509 32.500 -0.033 0.000 0.759 100 K HN 0.235 nan 8.250 nan 0.000 0.454 101 T N -1.417 113.142 114.554 0.007 0.000 2.942 101 T HA 0.042 4.392 4.350 -0.000 0.000 0.265 101 T C 1.476 176.198 174.700 0.036 0.000 1.062 101 T CA 0.760 62.874 62.100 0.024 0.000 1.139 101 T CB -0.080 68.809 68.868 0.036 0.000 0.883 101 T HN 0.154 nan 8.240 nan 0.000 0.468 102 K N 0.506 120.935 120.400 0.049 0.000 2.404 102 K HA 0.410 4.730 4.320 -0.000 0.000 0.194 102 K C -0.111 176.539 176.600 0.083 0.000 1.023 102 K CA 0.082 56.408 56.287 0.065 0.000 1.094 102 K CB 0.278 32.830 32.500 0.086 0.000 0.841 102 K HN 0.350 nan 8.250 nan 0.000 0.523 103 L N 1.137 122.394 121.223 0.055 0.000 2.431 103 L HA 0.266 4.606 4.340 -0.000 0.000 0.266 103 L C -1.857 175.026 176.870 0.020 0.000 0.978 103 L CA -1.878 53.002 54.840 0.066 0.000 0.822 103 L CB 2.366 44.420 42.059 -0.009 0.000 1.310 103 L HN -0.190 nan 8.230 nan 0.000 0.409 104 P HA -0.059 nan 4.420 nan 0.000 0.218 104 P C 0.253 177.526 177.300 -0.046 0.000 1.149 104 P CA 1.065 64.169 63.100 0.007 0.000 0.817 104 P CB 0.224 31.946 31.700 0.036 0.000 0.785 105 T N -4.540 109.956 114.554 -0.096 0.000 2.821 105 T HA 0.361 4.711 4.350 -0.000 0.000 0.306 105 T C 0.336 174.913 174.700 -0.205 0.000 1.313 105 T CA -0.812 61.212 62.100 -0.126 0.000 1.012 105 T CB 1.371 70.177 68.868 -0.103 0.000 1.298 105 T HN -0.145 nan 8.240 nan 0.000 0.502 106 L N -0.474 120.565 121.223 -0.307 0.000 2.127 106 L HA 0.496 4.836 4.340 -0.000 0.000 0.203 106 L C 0.055 176.576 176.870 -0.582 0.000 1.080 106 L CA 0.691 55.192 54.840 -0.565 0.000 0.768 106 L CB -0.291 41.239 42.059 -0.882 0.000 0.924 106 L HN 0.739 nan 8.230 nan 0.000 0.444 107 W N -0.898 120.355 121.300 -0.079 0.000 2.630 107 W HA 0.535 5.196 4.660 0.002 0.000 0.365 107 W C 0.621 177.063 176.519 -0.127 0.000 1.270 107 W CA -0.395 56.899 57.345 -0.086 0.000 1.291 107 W CB 0.307 29.670 29.460 -0.161 0.000 1.440 107 W HN -0.079 nan 8.180 nan 0.000 0.652 108 T N -1.752 112.914 114.554 0.187 0.000 2.893 108 T HA 0.164 4.514 4.350 -0.000 0.000 0.279 108 T C 0.657 175.360 174.700 0.005 0.000 0.991 108 T CA -0.742 61.380 62.100 0.038 0.000 0.950 108 T CB 0.746 69.637 68.868 0.038 0.000 1.223 108 T HN 0.535 nan 8.240 nan 0.000 0.585 109 N N 0.073 118.759 118.700 -0.023 0.000 2.383 109 N HA 0.054 4.794 4.740 -0.000 0.000 0.192 109 N C 0.346 175.820 175.510 -0.059 0.000 1.141 109 N CA -0.307 52.714 53.050 -0.050 0.000 0.851 109 N CB -0.084 38.380 38.487 -0.039 0.000 0.976 109 N HN 0.678 nan 8.380 nan 0.000 0.465 110 S N 0.158 115.837 115.700 -0.036 0.000 2.715 110 S HA 0.812 5.282 4.470 -0.000 0.000 0.307 110 S C -0.091 174.503 174.600 -0.010 0.000 1.119 110 S CA -0.523 57.665 58.200 -0.020 0.000 0.937 110 S CB 2.006 65.216 63.200 0.018 0.000 1.150 110 S HN 0.515 nan 8.310 nan 0.000 0.521 111 C N -0.882 118.434 119.300 0.026 0.000 3.292 111 C HA 0.804 5.264 4.460 -0.000 0.000 0.338 111 C C -1.395 173.672 174.990 0.128 0.000 1.323 111 C CA -1.206 57.871 59.018 0.099 0.000 1.232 111 C CB -0.054 27.717 27.740 0.051 0.000 1.517 111 C HN 1.001 nan 8.230 nan 0.000 0.470 112 F N 1.782 121.734 119.950 0.005 0.000 2.444 112 F HA 0.875 5.402 4.527 -0.000 0.000 0.342 112 F C -0.631 175.157 175.800 -0.020 0.000 1.121 112 F CA -0.995 56.990 58.000 -0.026 0.000 0.997 112 F CB 0.811 39.767 39.000 -0.073 0.000 1.130 112 F HN 0.650 nan 8.300 nan 0.000 0.454 113 I N 5.070 125.299 120.570 -0.568 0.000 2.499 113 I HA 0.334 4.504 4.170 -0.000 0.000 0.288 113 I C -0.859 175.009 176.117 -0.414 0.000 1.048 113 I CA -0.630 60.498 61.300 -0.287 0.000 1.062 113 I CB 2.050 39.998 38.000 -0.087 0.000 1.238 113 I HN 0.533 nan 8.210 nan 0.000 0.426 114 S N 3.965 119.581 115.700 -0.141 0.000 2.672 114 S HA 0.495 4.965 4.470 -0.000 0.000 0.291 114 S C -0.244 174.414 174.600 0.096 0.000 1.145 114 S CA -0.549 57.625 58.200 -0.043 0.000 1.013 114 S CB 1.141 64.397 63.200 0.094 0.000 1.017 114 S HN 0.710 nan 8.310 nan 0.000 0.487 115 T N 1.418 115.977 114.554 0.008 0.000 2.899 115 T HA 0.664 5.014 4.350 -0.000 0.000 0.295 115 T C 0.016 174.677 174.700 -0.064 0.000 1.033 115 T CA -0.585 61.434 62.100 -0.136 0.000 1.084 115 T CB 1.309 70.042 68.868 -0.224 0.000 0.979 115 T HN 0.649 nan 8.240 nan 0.000 0.532 116 V N 0.618 120.468 119.914 -0.106 0.000 3.087 116 V HA 0.851 4.971 4.120 -0.000 0.000 0.306 116 V C -0.098 175.948 176.094 -0.080 0.000 1.187 116 V CA 0.032 62.300 62.300 -0.053 0.000 0.999 116 V CB 2.035 33.851 31.823 -0.012 0.000 1.049 116 V HN 1.421 nan 8.190 nan 0.000 0.431 117 G N 2.163 110.928 108.800 -0.058 0.000 2.949 117 G HA2 0.552 4.512 3.960 -0.000 0.000 0.285 117 G HA3 0.552 4.512 3.960 -0.000 0.000 0.285 117 G C 0.671 175.535 174.900 -0.060 0.000 1.395 117 G CA 0.028 45.090 45.100 -0.064 0.000 0.901 117 G HN 1.285 nan 8.290 nan 0.000 0.519 118 G N -0.555 108.203 108.800 -0.071 0.000 2.403 118 G HA2 0.368 4.328 3.960 -0.000 0.000 0.216 118 G HA3 0.368 4.328 3.960 -0.000 0.000 0.216 118 G C 0.868 175.735 174.900 -0.055 0.000 1.154 118 G CA 1.632 46.691 45.100 -0.069 0.000 0.784 118 G HN 1.100 nan 8.290 nan 0.000 0.538 119 A N 0.527 123.316 122.820 -0.053 0.000 2.282 119 A HA 0.727 5.047 4.320 -0.000 0.000 0.319 119 A C -2.141 175.426 177.584 -0.028 0.000 1.121 119 A CA -1.289 50.722 52.037 -0.043 0.000 0.836 119 A CB 0.956 19.923 19.000 -0.055 0.000 1.146 119 A HN 0.194 nan 8.150 nan 0.000 0.494 120 P HA 0.197 nan 4.420 nan 0.000 0.279 120 P C 0.796 178.097 177.300 0.002 0.000 1.252 120 P CA -0.550 62.547 63.100 -0.006 0.000 0.811 120 P CB 0.933 32.632 31.700 -0.002 0.000 1.035 121 L N 2.292 123.520 121.223 0.009 0.000 2.051 121 L HA -0.218 4.122 4.340 -0.000 0.000 0.214 121 L C 2.009 178.894 176.870 0.024 0.000 1.076 121 L CA 2.021 56.871 54.840 0.016 0.000 0.758 121 L CB -1.295 40.776 42.059 0.019 0.000 0.890 121 L HN 0.461 nan 8.230 nan 0.000 0.433 122 N N -0.788 117.925 118.700 0.022 0.000 2.223 122 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 122 N C 1.744 177.275 175.510 0.036 0.000 1.016 122 N CA 1.619 54.685 53.050 0.027 0.000 0.863 122 N CB 0.107 38.607 38.487 0.022 0.000 0.983 122 N HN 0.357 nan 8.380 nan 0.000 0.429 123 V N 0.766 120.697 119.914 0.029 0.000 2.307 123 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 123 V C 2.467 178.601 176.094 0.066 0.000 1.045 123 V CA 1.065 63.387 62.300 0.036 0.000 1.024 123 V CB -0.330 31.497 31.823 0.005 0.000 0.651 123 V HN 0.101 nan 8.190 nan 0.000 0.449 124 V N 0.063 120.007 119.914 0.049 0.000 2.343 124 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 124 V C 2.395 178.565 176.094 0.126 0.000 1.051 124 V CA 2.353 64.703 62.300 0.084 0.000 1.036 124 V CB -0.737 31.116 31.823 0.050 0.000 0.654 124 V HN 0.556 nan 8.190 nan 0.000 0.451 125 K N -0.187 120.261 120.400 0.080 0.000 2.057 125 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 125 K C 2.270 178.912 176.600 0.071 0.000 1.049 125 K CA 1.754 58.081 56.287 0.066 0.000 0.931 125 K CB -0.121 32.405 32.500 0.044 0.000 0.714 125 K HN 0.530 nan 8.250 nan 0.000 0.440 126 Q N -0.933 118.915 119.800 0.079 0.000 2.123 126 Q HA -0.187 4.153 4.340 -0.000 0.000 0.199 126 Q C 1.916 177.971 176.000 0.091 0.000 0.966 126 Q CA 1.427 57.271 55.803 0.069 0.000 0.845 126 Q CB -0.158 28.618 28.738 0.063 0.000 0.907 126 Q HN 0.442 nan 8.270 nan 0.000 0.439 127 Y N 1.273 121.577 120.300 0.007 0.000 2.165 127 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 127 Y C 1.951 177.855 175.900 0.007 0.000 1.155 127 Y CA 1.186 59.291 58.100 0.008 0.000 1.164 127 Y CB 0.098 38.565 38.460 0.010 0.000 0.978 127 Y HN 0.041 nan 8.280 nan 0.000 0.513 128 I N 0.664 121.264 120.570 0.051 0.000 2.252 128 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 128 I C 2.385 178.460 176.117 -0.070 0.000 1.102 128 I CA 1.596 62.876 61.300 -0.033 0.000 1.385 128 I CB -1.559 36.465 38.000 0.040 0.000 1.064 128 I HN 0.396 nan 8.210 nan 0.000 0.414 129 E N 1.280 121.463 120.200 -0.029 0.000 2.160 129 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 129 E C 0.891 177.458 176.600 -0.056 0.000 0.991 129 E CA 1.220 57.602 56.400 -0.029 0.000 0.810 129 E CB -0.048 29.650 29.700 -0.004 0.000 0.742 129 E HN 0.520 nan 8.360 nan 0.000 0.466 130 N N 0.402 119.048 118.700 -0.090 0.000 2.327 130 N HA 0.005 4.745 4.740 -0.000 0.000 0.231 130 N C 0.794 176.209 175.510 -0.159 0.000 1.130 130 N CA -0.258 52.731 53.050 -0.102 0.000 0.845 130 N CB 0.491 38.933 38.487 -0.075 0.000 1.073 130 N HN 0.068 nan 8.380 nan 0.000 0.496 131 Q N 0.401 120.098 119.800 -0.172 0.000 2.181 131 Q HA -0.077 4.263 4.340 -0.000 0.000 0.205 131 Q C 0.394 176.325 176.000 -0.115 0.000 0.980 131 Q CA 1.477 57.172 55.803 -0.180 0.000 0.862 131 Q CB 0.114 28.767 28.738 -0.141 0.000 0.905 131 Q HN 0.609 nan 8.270 nan 0.000 0.429 132 Q N 0.000 119.752 119.800 -0.080 0.000 2.315 132 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 132 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 132 Q CB 0.000 28.714 28.738 -0.041 0.000 1.108 132 Q HN 0.000 nan 8.270 nan 0.000 0.481